Models

Models

Researchers: Jean-Claude Bradley, Andrew SID Lang, and William E Acree Jr.
All models are Open (CC0)

Abraham Model Solvent Coefficients

The following models (see AS003) can be used to predict the Abraham model solvent coefficients used in the (c = 0) LFER: log P = eE+sS+aA+bB+vV
e - e coefficient: CDK-based random forest model (306 KB, R2: 0.31)
s - s coefficient: CDK-based random forest model (293 KB, R2: 0.77)
a - a coefficient: CDK-based random forest model (292 KB, R2: 0.92)
b - b coefficient: CDK-based random forest model (299 KB, R2: 0.47)
v - v coefficient: CDK-based random forest model (297 KB, R2: 0.63)

Abraham Model Solute Descriptors

The following models (see AD004) can be used to predict the Abraham model solute descriptors: E, S, A, B, V, and L
E - E descriptor: CDK-based random forest model (7.21 MB, R2: 0.96)
S - S descriptor: CDK-based random forest model (6.98 MB, R2: 0.78)
A - A descriptor: CDK-based random forest model (3.27 MB, R2: 0.44)
B - B descriptor: CDK-based random forest model (6.06 MB, R2: 0.92)
V - V descriptor: CDK-based random forest model (7.56 MB, R2: 0.98)
L - L descriptor: CDK-based random forest model (6.97 MB, R2: 0.97)